Valence Labs

1 2D Structure

YNLDFNVDZZGPHE-VYRBHSGPSA-N

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

2.1.2 InChI

InChI=1S/C20H27F3N2O5/c1-2-30-18(28)16(12-11-14-8-4-3-5-9-14)25-15(17(26)27)10-6-7-13-24-19(29)20(21,22)23/h3-5,8-9,15-16,25H,2,6-7,10-13H2,1H3,(H,24,29)(H,26,27)/t15-,16?/m0/s1

2.1.3 InChI Key

YNLDFNVDZZGPHE-VYRBHSGPSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(CCC1=CC=CC=C1)NC(CCCCNC(=O)C(F)(F)F)C(=O)O

2.1.5 Isomeric SMILES

CCOC(=O)C(CCC1=CC=CC=C1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. N2-[1-ethoxycarbonyl-3-phenylpropyl]-n6-trifluoroacetyl-l-lysine

2. Schembl901541

2.3 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₇F₃N₂O₅
Molecular Weight	432.4 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	14
Exact Mass	432.18720645 g/mol
Monoisotopic Mass	432.18720645 g/mol
Topological Polar Surface Area	105 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	551
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1